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{
"id": "mp-865500",
"created_at": "2022-09-04T14:43:06.319149Z",
"structure_string": "Na2 Hf2 O5\n1.0\n3.985685 0.000000 0.000000\n0.000000 3.985685 0.000000\n0.000000 0.000000 8.056487\nNa Hf O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.252529 Hf\n0.500000 0.500000 0.747471 Hf\n0.500000 0.000000 0.200761 O\n0.500000 0.000000 0.799239 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.200761 O\n0.000000 0.500000 0.799239 O\n",
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{
"id": "mp-1110811",
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"structure_string": "Rb2 Ag1 Bi1 Br6\n1.0\n0.000000 5.708025 5.708025\n5.708025 0.000000 5.708025\n5.708025 5.708025 0.000000\nRb Ag Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Bi\n0.748433 0.251567 0.251567 Br\n0.251567 0.251567 0.748433 Br\n0.251567 0.748433 0.748433 Br\n0.251567 0.748433 0.251567 Br\n0.748433 0.251567 0.748433 Br\n0.748433 0.748433 0.251567 Br\n",
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"formula_full": "Rb2 Ag1 Bi1 Br6",
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"spacegroup": 225
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{
"id": "mp-1197408",
"created_at": "2022-09-04T14:43:06.323912Z",
"structure_string": "Fe4 H48 C24 N4 Cl8 O16\n1.0\n8.861632 0.000000 0.000000\n0.000000 8.391003 0.000000\n0.000000 0.656099 18.416378\nFe H C N Cl O\n4 48 24 4 8 16\ndirect\n0.749898 0.579395 0.914633 Fe\n0.249898 0.420605 0.585367 Fe\n0.250102 0.420605 0.085367 Fe\n0.750102 0.579395 0.414633 Fe\n0.861977 0.066065 0.061863 H\n0.361977 0.933935 0.438137 H\n0.138023 0.933935 0.938137 H\n0.638023 0.066065 0.561863 H\n0.665337 0.104827 0.044625 H\n0.165337 0.895173 0.455375 H\n0.334663 0.895173 0.955375 H\n0.834663 0.104827 0.544625 H\n0.738905 0.905655 0.039032 H\n0.238905 0.094345 0.460968 H\n0.261095 0.094345 0.960968 H\n0.761095 0.905655 0.539032 H\n0.553190 0.807487 0.124706 H\n0.053190 0.192513 0.375294 H\n0.446810 0.192513 0.875294 H\n0.946810 0.807487 0.624706 H\n0.476287 0.004826 0.130366 H\n0.976287 0.995174 0.369634 H\n0.523713 0.995174 0.869634 H\n0.023713 0.004826 0.630366 H\n0.535864 0.894630 0.211334 H\n0.035864 0.105370 0.288666 H\n0.464136 0.105370 0.788666 H\n0.964136 0.894630 0.711334 H\n0.835811 0.189509 0.179514 H\n0.335811 0.810491 0.320486 H\n0.164189 0.810491 0.820486 H\n0.664189 0.189509 0.679514 H\n0.695768 0.115587 0.242679 H\n0.195768 0.884413 0.257321 H\n0.304232 0.884413 0.757321 H\n0.804232 0.115587 0.742679 H\n0.638773 0.224228 0.161603 H\n0.138773 0.775772 0.338397 H\n0.361227 0.775772 0.838397 H\n0.861227 0.224228 0.661603 H\n0.938282 0.921416 0.170865 H\n0.438282 0.078584 0.329135 H\n0.061718 0.078584 0.829135 H\n0.561718 0.921416 0.670865 H\n0.817202 0.759851 0.148263 H\n0.317202 0.240149 0.351737 H\n0.182798 0.240149 0.851737 H\n0.682798 0.759851 0.648263 H\n0.797977 0.847877 0.235172 H\n0.297977 0.152123 0.264828 H\n0.202023 0.152123 0.764828 H\n0.702023 0.847877 0.735172 H\n0.747219 0.018458 0.066765 C\n0.247219 0.981542 0.433235 C\n0.252781 0.981542 0.933235 C\n0.752781 0.018458 0.566765 C\n0.557720 0.919003 0.153554 C\n0.057720 0.080997 0.346446 C\n0.442280 0.080997 0.846446 C\n0.942280 0.919003 0.653554 C\n0.721618 0.140791 0.185309 C\n0.221618 0.859209 0.314691 C\n0.278382 0.859209 0.814691 C\n0.778382 0.140791 0.685309 C\n0.825212 0.870403 0.177715 C\n0.325212 0.129597 0.322285 C\n0.174788 0.129597 0.822285 C\n0.674788 0.870403 0.677715 C\n0.527225 0.413205 0.003798 C\n0.027225 0.586795 0.496202 C\n0.472775 0.586795 0.996202 C\n0.972775 0.413205 0.503798 C\n0.968861 0.546171 0.032081 C\n0.468861 0.453829 0.467919 C\n0.031139 0.453829 0.967919 C\n0.531139 0.546171 0.532081 C\n0.713291 0.987598 0.145853 N\n0.213291 0.012402 0.354147 N\n0.286709 0.012402 0.854147 N\n0.786709 0.987598 0.645853 N\n0.655902 0.502284 0.807071 Cl\n0.155902 0.497716 0.692929 Cl\n0.344098 0.497716 0.192929 Cl\n0.844098 0.502284 0.307071 Cl\n0.840143 0.829415 0.876135 Cl\n0.340143 0.170585 0.623865 Cl\n0.159857 0.170585 0.123865 Cl\n0.659857 0.829415 0.376135 Cl\n0.842963 0.614733 0.022713 O\n0.342963 0.385267 0.477287 O\n0.157037 0.385267 0.977287 O\n0.657037 0.614733 0.522713 O\n0.646684 0.377929 0.970480 O\n0.146684 0.622071 0.529520 O\n0.353316 0.622071 0.029520 O\n0.853316 0.377929 0.470480 O\n0.950737 0.454029 0.910718 O\n0.450737 0.545971 0.589282 O\n0.049263 0.545971 0.089282 O\n0.549263 0.454029 0.410718 O\n0.552710 0.681640 0.956867 O\n0.052710 0.318360 0.543133 O\n0.447290 0.318360 0.043133 O\n0.947290 0.681640 0.456867 O\n",
"nsites": 104,
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"elements": [
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"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Fe-H-N-O",
"density": 1.4013513643532822,
"density_atomic": 0.07594541009809788,
"volume": 1369.4046798307402,
"volume_molar": 7.929565133984087,
"formula_full": "Fe4 H48 C24 N4 Cl8 O16",
"formula_reduced": "FeH12C6N(ClO2)2",
"formula_anonymous": "ABC2D4E6F12",
"energy": -615.89213909,
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"spacegroup": 14
},
{
"id": "mp-1073593",
"created_at": "2022-09-04T14:43:06.336873Z",
"structure_string": "Mg4 Si8\n1.0\n2.949253 4.802337 0.000000\n-2.949253 4.802337 0.000000\n0.000000 0.971481 7.422727\nMg Si\n4 8\ndirect\n0.614098 0.614098 0.745515 Mg\n0.917907 0.917907 0.183707 Mg\n0.385902 0.385902 0.254485 Mg\n0.082093 0.082093 0.816293 Mg\n0.859091 0.451914 0.124411 Si\n0.067631 0.661226 0.553827 Si\n0.140909 0.548086 0.875589 Si\n0.932369 0.338774 0.446173 Si\n0.661226 0.067631 0.553827 Si\n0.451914 0.859091 0.124411 Si\n0.338774 0.932369 0.446173 Si\n0.548086 0.140909 0.875589 Si\n",
"nsites": 12,
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"elements": [
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"density": 2.5422445456441403,
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"volume": 210.26071965054368,
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"formula_full": "Mg4 Si8",
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"spacegroup": 12
},
{
"id": "mp-1174497",
"created_at": "2022-09-04T14:43:06.278231Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n3.027973 0.000000 0.000000\n1.062684 7.751158 0.000000\n1.358007 1.853361 10.938292\nLi Mn Co O\n8 2 4 14\ndirect\n0.636947 0.932652 0.789905 Li\n0.790202 0.358062 0.066697 Li\n0.926787 0.785863 0.355815 Li\n0.073213 0.214137 0.644185 Li\n0.209798 0.641938 0.933303 Li\n0.363053 0.067348 0.210095 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.851124 0.568676 0.716734 Mn\n0.148876 0.431324 0.283266 Mn\n0.278917 0.857783 0.571796 Co\n0.440583 0.271777 0.862868 Co\n0.559417 0.728223 0.137132 Co\n0.721083 0.142217 0.428204 Co\n0.213993 0.750048 0.743565 O\n0.391210 0.192509 0.018883 O\n0.514742 0.611053 0.306431 O\n0.691467 0.032010 0.597602 O\n0.805650 0.455819 0.885074 O\n0.939816 0.879225 0.175185 O\n0.128595 0.319543 0.454791 O\n0.060184 0.120775 0.824815 O\n0.194350 0.544181 0.114926 O\n0.308533 0.967990 0.402398 O\n0.485258 0.388947 0.693569 O\n0.608790 0.807491 0.981117 O\n0.786007 0.249952 0.256435 O\n0.871405 0.680457 0.545209 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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{
"id": "mp-720283",
"created_at": "2022-09-04T14:43:06.296769Z",
"structure_string": "K8 H24 Pt4 C16 N16 O12\n1.0\n6.980295 0.000000 0.000000\n0.000000 11.884213 0.000000\n0.000000 0.000000 13.485198\nK H Pt C N O\n8 24 4 16 16 12\ndirect\n0.795822 0.859795 0.343840 K\n0.295822 0.640205 0.156160 K\n0.204178 0.640205 0.843840 K\n0.704178 0.859795 0.656160 K\n0.204178 0.140205 0.656160 K\n0.704178 0.359795 0.843840 K\n0.795822 0.359795 0.156160 K\n0.295822 0.140205 0.343840 K\n0.854601 0.581131 0.011938 H\n0.354601 0.918869 0.488062 H\n0.145399 0.918869 0.511938 H\n0.645399 0.581131 0.988062 H\n0.145399 0.418869 0.988062 H\n0.645399 0.081131 0.511938 H\n0.854601 0.081131 0.488062 H\n0.354601 0.418869 0.011938 H\n0.760861 0.640529 0.219469 H\n0.260861 0.859471 0.280531 H\n0.239139 0.859471 0.719469 H\n0.739139 0.640529 0.780531 H\n0.239139 0.359471 0.780531 H\n0.739139 0.140529 0.719469 H\n0.760861 0.140529 0.280531 H\n0.260861 0.359471 0.219469 H\n0.740457 0.732103 0.140099 H\n0.240457 0.767897 0.359901 H\n0.259543 0.767897 0.640099 H\n0.759543 0.732103 0.859901 H\n0.259543 0.267897 0.859901 H\n0.759543 0.232103 0.640099 H\n0.740457 0.232103 0.359901 H\n0.240457 0.267897 0.140099 H\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.500296 0.833987 0.979804 C\n0.000296 0.666013 0.520196 C\n0.499704 0.666013 0.479804 C\n0.999704 0.833987 0.020196 C\n0.499704 0.166013 0.020196 C\n0.999704 0.333987 0.479804 C\n0.500296 0.333987 0.520196 C\n0.000296 0.166013 0.979804 C\n0.484054 0.975712 0.145789 C\n0.984054 0.524288 0.354211 C\n0.515946 0.524288 0.645789 C\n0.015946 0.975712 0.854211 C\n0.515946 0.024288 0.854211 C\n0.015946 0.475712 0.645789 C\n0.484054 0.475712 0.354211 C\n0.984054 0.024288 0.145789 C\n0.501014 0.735664 0.970007 N\n0.001014 0.764336 0.529993 N\n0.498986 0.764336 0.470007 N\n0.998986 0.735664 0.029993 N\n0.498986 0.264336 0.029993 N\n0.998986 0.235664 0.470007 N\n0.501014 0.235664 0.529993 N\n0.001014 0.264336 0.970007 N\n0.473306 0.961313 0.231962 N\n0.973306 0.538687 0.268038 N\n0.526694 0.538687 0.731962 N\n0.026694 0.961313 0.768038 N\n0.526694 0.038687 0.768038 N\n0.026694 0.461313 0.731962 N\n0.473306 0.461313 0.268038 N\n0.973306 0.038687 0.231962 N\n0.750000 0.527592 0.000000 O\n0.250000 0.972408 0.500000 O\n0.250000 0.472408 0.000000 O\n0.750000 0.027592 0.500000 O\n0.678428 0.704265 0.199913 O\n0.178428 0.795735 0.300087 O\n0.321572 0.795735 0.699913 O\n0.821572 0.704265 0.800087 O\n0.321572 0.295735 0.800087 O\n0.821572 0.204265 0.699913 O\n0.678428 0.204265 0.300087 O\n0.178428 0.295735 0.199913 O\n",
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"volume": 1118.6688153314215,
"volume_molar": 8.420976337185333,
"formula_full": "K8 H24 Pt4 C16 N16 O12",
"formula_reduced": "K2H6PtC4N4O3",
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"energy": -513.50599606,
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"spacegroup": 60
},
{
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